7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

C14H19N5O2S — CID 97467120

IUPAC7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESO=S(=O)(C1CC1)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C14H19N5O2S/c20-22(21,13-2-3-13)18-7-4-14-15-10-12(19(14)9-8-18)11-17-6-1-5-16-17/h1,5-6,10,13H,2-4,7-9,11H2
InChIKeyVLUADXYDCIAMBT-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.48
Rot. Bonds4

About 7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (PubChem CID 97467120) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
PubChem CID97467120
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESO=S(=O)(C1CC1)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C14H19N5O2S/c20-22(21,13-2-3-13)18-7-4-14-15-10-12(19(14)9-8-18)11-17-6-1-5-16-17/h1,5-6,10,13H,2-4,7-9,11H2
InChIKeyVLUADXYDCIAMBT-UHFFFAOYSA-N
XLogP0.48
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The IUPAC name of 7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (CID 97467120) is 7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is O=S(=O)(C1CC1)N1CCc2ncc(Cn3cccn3)n2CC1.
What is the InChIKey of 7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The InChIKey is VLUADXYDCIAMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c20-22(21,13-2-3-13)18-7-4-14-15-10-12(19(14)9-8-18)11-17-6-1-5-16-17/h1,5-6,10,13H,2-4,7-9,11H2.
What are the key properties of 7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine has a molecular weight of 321.41 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropylsulfonyl-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 97467120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).